ContaminantDB: 5-Nitro-o-toluidine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:34:45 UTC

Update Date

2016-11-09 01:09:17 UTC

Accession Number

CHEM004101

Identification

Common Name

5-Nitro-o-toluidine

Class

Small Molecule

Description

A C-nitro compound in which the nitro compound is meta to the amino group and para to the methyl group of o-toluidine.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 3
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-Amino-2-methyl-5-nitrobenzene	ChEBI
2-Amino-4-nitrotoluene	ChEBI
2-Methyl-5-nitro-benzeneamine	ChEBI
2-Methyl-5-nitrobenzenamine	ChEBI
3-Nitro-6-methylaniline	ChEBI
4-Nitro-2-aminotoluene	ChEBI
5-Nitro-2-methylaniline	ChEBI
5-Nitro-2-toluidine	ChEBI
6-Methyl-3-nitroaniline	ChEBI
O-Amino-p-nitrotoluene	ChEBI
5-Nitro-ortho-toluidine	MeSH
5-Nitro-2-toluidine monohydrochloride	MeSH
5-Nitro-2-toluidine sulfate	MeSH
5-Nitro-O-toluidine	KEGG

Chemical Formula

C₇H₈N₂O₂

Average Molecular Mass

152.153 g/mol

Monoisotopic Mass

152.059 g/mol

CAS Registry Number

99-55-8

IUPAC Name

2-methyl-5-nitroaniline

Traditional Name

2-amino-4-nitrotoluene

SMILES

CC1=C(N)C=C(C=C1)N(=O)=O

InChI Identifier

InChI=1S/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3

InChI Key

DSBIJCMXAIKKKI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Nitrobenzenes

Direct Parent

Nitrobenzenes

Alternative Parents

Substituents

Nitrobenzene
Nitrotoluene
Nitroaromatic compound
Aminotoluene
Aniline or substituted anilines
Toluene
C-nitro compound
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:66891 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.05 g/L	ALOGPS
logP	1.66	ALOGPS
logP	1.6	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	2.06	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.84 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	43.12 m³·mol⁻¹	ChemAxon
Polarizability	14.71 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-8ee3808fcf8258b4769c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002f-0900000000-a515b78bb65d357ffd27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002f-4900000000-a9c7ec88cbcf80f10366	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-7de3194f3c2180462a62	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-0c0c479c540a32139ef3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f6x-2900000000-71bf452a4b9666949903	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

66891

PubChem Compound ID

7444

Kegg Compound ID

C16398

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1650428

5-Nitro-o-toluidine (CHEM004101)

Structure for CHEM004101: 5-Nitro-o-toluidine